LAMMPS (2 Jun 2020)
  using 1 OpenMP thread(s) per MPI task
units		metal
atom_style	atomic
atom_modify	map array

# Box and atom positions:
boundary p p p

# Defining lattice and creating simulation
# box with atoms inside
lattice          fcc 4.05
Lattice spacing in x,y,z = 4.05 4.05 4.05
region           simbox prism 0 5 0 5 0 5 0 0 0 units lattice
create_box       2 simbox
Created triclinic box = (0.0 0.0 0.0) to (20.25 20.25 20.25) with tilt (0.0 0.0 0.0)
  1 by 1 by 1 MPI processor grid
create_atoms     2 box
Created 500 atoms
  create_atoms CPU = 0.000 seconds

# Atomic mass:
mass 1 58.69
mass 2 26.98154

# Potential, Al fcc crystal
pair_style eam/alloy
pair_coeff * * NiAlH_jea.eam.alloy Ni Al
Reading potential file NiAlH_jea.eam.alloy with DATE: 2007-11-30
neigh_modify delay 5

thermo 100
thermo_style custom step temp pxx pyy pzz pxy pxz pyz
compute cna all cna/atom 2.8

fix 1 all npt/cauchy temp 600.0 600.0 1.0                      x 0.0 0.0 0.1                      y 0.0 0.0 0.1                      z 0.0 0.0 0.1                      couple none alpha 0.001 continue no
Using fix npt/cauchy with alpha=0.001000
   this is NOT a continuation run

# dump 1 all cfg 1000 test*.cfg mass type xs ys zs type c_cna

timestep 0.002

variable px equal pxx
variable py equal pyy
variable pz equal pzz
variable sxy equal pxy
variable sxz equal pxz
variable syz equal pyz
variable t equal temp

fix avg all ave/time 1 100 100 v_t v_px v_py v_pz v_sxy v_sxz v_syz file avg.txt

variable lx equal lx
variable ly equal ly
variable lz equal ly
variable xy equal xy
variable xz equal xz
variable yz equal yz

fix box all ave/time 1 100 100 v_lx v_ly v_lz v_xy v_xz v_yz file box.txt

velocity all create 1200 4928459 rot yes dist gaussian

run 1000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.65
  ghost atom cutoff = 7.65
  binsize = 3.825, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
  (2) compute cna/atom, occasional
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.04 | 4.04 | 4.04 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 
       0         1200    9859.2374    9729.7389    10279.526   -110.10907   -391.60768    295.10918 
     100    461.95579    11262.405    9918.4702    7373.1896    1389.9833   -165.54737   -128.04989 
     200     452.7497    4758.0631    6285.2022    9593.9725    389.15901    835.71435   -1853.9679 
     300    451.50974    7980.6036    7524.3514    9584.5276    297.33672   -154.88768    -1927.573 
     400    461.52812    5074.9544    4877.0864    2689.9029    389.66084    224.44814    563.12739 
     500    458.17416    7672.6668    5358.5073    4670.0236    -1251.047    1175.8268   -373.96822 
     600    461.28593    3629.8562    7265.1611    6970.1746     523.3139    1295.8252   -121.17116 
     700    466.86592    5224.2421     4121.434    4368.4226    230.85768   -65.765274   -1271.8354 
     800    491.38828   -233.79818    2799.6028     5023.998    919.08469   -411.66796    422.33219 
     900    473.16465    6486.5426    4028.6955    2503.9771    451.96928    1309.8322   -557.83472 
    1000    472.85932    4303.6923     4674.969    5268.2263    94.551283    1425.2222   -1352.0883 
Loop time of 0.667831 on 1 procs for 1000 steps with 500 atoms

Performance: 258.748 ns/day, 0.093 hours/ns, 1497.385 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.60535    | 0.60535    | 0.60535    |   0.0 | 90.64
Neigh   | 0.031207   | 0.031207   | 0.031207   |   0.0 |  4.67
Comm    | 0.0072828  | 0.0072828  | 0.0072828  |   0.0 |  1.09
Output  | 0.00013593 | 0.00013593 | 0.00013593 |   0.0 |  0.02
Modify  | 0.021677   | 0.021677   | 0.021677   |   0.0 |  3.25
Other   |            | 0.002176   |            |       |  0.33

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2017 ave 2017 max 2017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    24689 ave 24689 max 24689 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 24689
Ave neighs/atom = 49.378
Neighbor list builds = 34
Dangerous builds = 0

fix 1 all npt/cauchy temp 600.0 600.0 1.0                      x 0.0 0.0 0.1                      y 0.0 0.0 0.1                      z 0.0 0.0 0.1                      xy -10000.0 -10000.0 0.1                      couple none alpha 0.001 continue yes
Using fix npt/cauchy with alpha=0.001000
   this is a continuation run

run 1000
Per MPI rank memory allocation (min/avg/max) = 4.056 | 4.056 | 4.056 Mbytes
Step Temp Pxx Pyy Pzz Pxy Pxz Pyz 
    1000    472.85932    4303.6923     4674.969    5268.2263    94.551283    1425.2222   -1352.0883 
    1100    471.04772    5593.1614    5874.9866    3608.9922    -1861.938    459.86813   -813.36883 
    1200    473.34727    2337.4765    2050.4694    4330.2198   -3590.2197   -1285.2197    748.05138 
    1300    465.46146    4909.5722    2880.9183    4995.0092   -2860.6934   -895.40937   -382.07529 
    1400    508.53262    92.575576     3722.114    557.50955   -3121.7616    349.61453    194.50883 
    1500     498.3458   -5755.2341   -3798.1481   -1445.2041   -3218.0889    1733.9101   -555.96313 
    1600    546.45888    -257.8015    407.74313   -39.808565   -3578.1152    1438.3545   -1710.3112 
    1700    570.72803   -2951.9777   -622.89115    1138.4111   -4573.8049   -984.65144    2906.3201 
    1800     650.7567     6086.093    1111.3418    1726.5919   -3504.6481    1140.9639    414.77939 
    1900    690.31291    2762.9298   -609.22637    289.53512   -3788.5686   -1307.3139    759.83909 
    2000     724.0376   -676.49959     522.5367   -468.29812   -6602.9226   -1712.1389    46.769914 
Loop time of 0.665662 on 1 procs for 1000 steps with 500 atoms

Performance: 259.591 ns/day, 0.092 hours/ns, 1502.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.56182    | 0.56182    | 0.56182    |   0.0 | 84.40
Neigh   | 0.069662   | 0.069662   | 0.069662   |   0.0 | 10.47
Comm    | 0.0090612  | 0.0090612  | 0.0090612  |   0.0 |  1.36
Output  | 0.00015483 | 0.00015483 | 0.00015483 |   0.0 |  0.02
Modify  | 0.02264    | 0.02264    | 0.02264    |   0.0 |  3.40
Other   |            | 0.00232    |            |       |  0.35

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    2044 ave 2044 max 2044 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    23800 ave 23800 max 23800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 23800
Ave neighs/atom = 47.6
Neighbor list builds = 77
Dangerous builds = 0
Total wall time: 0:00:01
